Researching candidate sites for a carbon storage complex in the Central Appalachian Basin, USA
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Cumming, Lydia↗
SEARCH · Engineering Papers
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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.
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A Methodology Study on Chemical and Molecular Structure Imaging in Modified Forage Leaf Tissue with Cutting-Edge Synchrotron-Powered Technology (SR-IMS) as a Potential Research Tool.
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99 GENERAL AND MISCELLANEOUS↗
Synchrotron X-ray microdiffraction (ìXRD) in minerals and environmental research
Abstract not provided
Gräfe, Markus↗
Serendipity in Catalysis Research: Boron-Based Materials for Alkane Oxidative Dehydrogenation
In this Account, we will first present our initial discovery of boron nitride (BN) as an unexpected catalyst for the oxidative dehydrogenation of light alkanes. Beyond its surprising activity, BN also drew interest due to its low selectivity to carbon oxides. This observation made BN distinct from previously studied metal oxide catalysts for selective alkane oxidation. Here, we narrowed down its unique reactivity to the oxygen functionalization of the catalyst surface, particularly the formation of B–O species as probed by various spectroscopic techniques. In investigating the critical role of each of the structural elements during ODH, we discovered that not only BN but an entire class of boron-containing compounds are active and selective for the formation of propylene from propane.
03 NATURAL GAS↗
Accurate Binding Energies for Lithium Polysulfides and Assessment of Density Functionals for Lithium–Sulfur Battery Research
Lithium–sulfur batteries have high theoretical energy density, but a better knowledge of their intimate structural details will be helpful in improving their conductivity and long-term cycling behavior. In order to identify the stationary configurations of lithium polysulfides (Li 2 S n , 2 ≤ n ≤ 8) formed in the charging and discharging processes of the lithium–sulfur batteries, ab initio molecular dynamics was employed to sample the configuration space of Li 2 S n , followed by optimization of structures by CCSD(T)-F12b/aug-cc-pVDZ. Here, using the optimized stationary points, we have created the LiSAE38 benchmark database of atomization energies (AEs) of 38 lithium polysulfide isomers by using the higher-level WMS and W3X-L methods. In addition, the performances of 39 density functionals have been assessed against the benchmark AEs and the relative stabilities of Li 2 S n isomers. On the basis of the assessments with the def2-QZVP basis set, the PW6B95, B97-1, B3LYP-D3, TPSS, and DSD-PBEP86 density functionals are the most accurate for the AEs, whereas the mPW2-PLYP-D, DSD-PBEP86, PW6B95, HSE06, and PBEQIDH functionals are most accurate for the relative energies. Local functionals are of special interest because of their lower cost (faster timings in terms of computer resources) for large systems; among the tested local functionals, MN15-L and revM06-L are the most accurate for the calculations of relative stabilities.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Structure of Diisobutylene Maleic Acid Copolymer (DIBMA) and Its Lipid Particle as a “Stealth” Membrane-Mimetic for Membrane Protein Research
The study of membrane proteins remains challenging, especially in a native membrane environment. Recently, major progress has been made using maleic acid copolymers, such as styrene maleic acid, to purify membrane proteins and study them directly with native lipids associated with the membrane. Additional maleic acid copolymers, such as diisobutylene maleic acid (DIBMA) membrane-mimetic systems, are being developed and found to have improved spectroscopic properties and pH stability. We studied DIBMA and its lipid particles in solution to better understand its assembly, without and with the lipids, to provide an insight regarding how to use it in solution for better membrane extraction. Using small-angle neutron and X-ray scattering (SANS/SAXS), we show that DIBMA organizes into structures of different size scales at various concentrations and ionic strengths. The polymer performed reasonably well under most solvent conditions except in very low concentrations and high-salt conditions that could result in limited interaction with lipids. To explore DIBMA lipid particles as a suitable membrane-mimetic system for neutron scattering studies of membrane proteins, we measured and determined the contrast-matching point of DIBMA to be ~12% (v/v) D 2 O — similar to that of most protiated lipid molecules but distinct from that of regular protiated proteins — providing a natural contrast for separating their neutron scattering signals. Using SANS contrast variation, we demonstrated that the scattering from the whole lipid particle can be annihilated. Further, we determined that a well-defined lipid nanodisc structure with DIBMA was contrast-matched. These results demonstrate that the DIBMA lipid particle is an outstanding “stealth” membrane-mimetic for membrane proteins. The results provide a structural framework for understanding the organization and assembly process of the polymer itself and the lipid molecules. Such an understanding is imperative for structural techniques such as cryo-electron microscopy, nuclear magnetic resonance, small-angle scattering, and other biophysical techniques.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Neutron Environment Characterization of the Central Cavity in the Annular Core Research Reactor.
Abstract not provided.
Parma, Edward J.↗
Research Update: Magnetic phase diagram of EuTi 1-x B x O 3 (B = Zr, Nb)
Herein, we report the magnetic phase diagram of EuTi 1-x B x O 3 (B = Zr, Nb), determined from magnetization and heat capacity measurements. Upon Zr-doping, the antiferromagnetic ordering temperature TN of EuTi 1-x Zr x O 3 gradually decreases from 5.6 K (x = 0) to 4.1 K (x = 1). Whereas a similar decrease in TN is observed for small amounts of Nb doping (x ≤ 0.05), ferromagnetism is induced in EuTi 1-x Nb x O 3 with x > 0.05. Lastly, the ferromagnetic interaction between localized Eu 4f spins mediated by itinerant electrons introduced by Nb doping results in the ferromagnetism in EuTi 1-x Nb x O 3 .
36 MATERIALS SCIENCE↗
Research Update: Spatially resolved mapping of electronic structure on atomic level by multivariate statistical analysis
Atomic level spatial variability of electronic structure in Fe-based superconductor FeTe0.55Se0.45 (Tc = 15 K) is explored using current-imaging tunneling-spectroscopy. Multivariate statistical analysis of the data differentiates regions of dissimilar electronic behavior that can be identified with the segregation of chalcogen atoms, as well as boundaries between terminations and near neighbor interactions. Subsequent clustering analysis allows identification of the spatial localization of these dissimilar regions. Similar statistical analysis of modeled calculated density of states of chemically inhomogeneous FeTe1 x Sex structures further confirms that the two types of chalcogens, i.e., Te and Se, can be identified by their electronic signature and differentiated by their local chemical environment. This approach allows detailed chemical discrimination of the scanning tunneling microscopy data including separation of atomic identities, proximity, and local configuration effects and can be universally applicable to chemically and electronically inhomogeneous surfaces.
72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
Tungsten impurity transport experiments in Alcator C-Mod to address high priority research and development for ITER
Experiments in Alcator C-Mod tokamak plasmas in the Enhanced D-alpha H-mode regime with ITER-like mid-radius plasma density peaking and Ion Cyclotron Resonant heating, in which tungsten is introduced by the laser blow-off technique, have shown that accumulation of tungsten in the central region of the plasma does not take place in these conditions. The measurements obtained are consistent with anomalous transport dominating tungsten transport except in the central region of the plasma where tungsten transport is neoclassical, as previously observed in other devices with dominant neutral beam injection heating, such as JET and ASDEX Upgrade. In contrast to such results, yet, the measured scale lengths for plasma temperature and density in the central region of these Alcator C-Mod plasmas, with density profiles relatively flat in the core region due to the lack of core fuelling, are favourable to prevent inter and intra sawtooth tungsten accumulation in this region under dominance of neoclassical transport. Simulations of ITER H-mode plasmas, including both anomalous (modelled by the Gyro-Landau-Fluid code GLF23) and neoclassical transport for main ions and tungsten and with density profiles of similar peaking to those obtained in Alcator C-Mod show that accumulation of tungsten in the central plasma region is also unlikely to occur in stationary ITER H-mode plasmas due to the low fuelling source by the neutral beam injection (injection energy ~ 1 MeV), which is in consistent agreement with findings in the Alcator C-Mod experiments.
70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
Research Update: Towards designed functionalities in oxide-based electronic materials
One of the grand challenges facing materials-by-design approaches for complex oxide deployment in electronic devices is how to balance transformative first-principles based predictions with experimental feasibility. Here, we briefly review the functionality-driven approach (inverse design) for materials discovery, encapsulated in three modalities for materials discovery (m{sup 3}D) that integrate experimental feedback. We compare it to both traditional theoretical and high-throughput database-directed approaches aimed at advancing oxide-based materials into technologies.
36 MATERIALS SCIENCE↗
Research Update: Plentiful magnetic moments in oxygen deficient SrTiO{sub 3}
Correlated band theory is employed to investigate the magnetic and electronic properties of different arrangements of oxygen di- and tri-vacancy clusters in SrTiO{sub 3}. Hole and electron doping of oxygen deficient SrTiO{sub 3} yields various degrees of magnetization as a result of the interaction between localized magnetic moments at the defect sites. Different kinds of Ti atomic orbital hybridization are described as a function of the doping level and defect geometry. We find that magnetism in SrTiO{sub 3−δ} is sensitive to the arrangement of neighbouring vacancy sites, charge carrier density, and vacancy-vacancy interaction. Permanent magnetic moments in the absence of vacancy doping electrons are observed. Our description of the charged clusters of oxygen vacancies widens the previous descriptions of mono- and multi-vacancies and points out the importance of the controlled formation at the atomic level of defects for the realization of transition metal oxide based devices with a desirable magnetic performance.
36 MATERIALS SCIENCE↗
Research update: Spin transfer torques in permalloy on monolayer MoS 2
We observe current induced spin transfertorque resonance in permalloy (Py) grown on monolayer MoS 2 . By passing rf current through the Py/MoS 2 bilayer, field-like and damping-like torques are induced which excite the ferromagnetic resonance of Py. The signals are detected via a homodyne voltage from anisotropic magnetoresistance of Py. In comparison to other bilayer systems with strong spin-orbit torques, the monolayer MoS 2 cannot provide bulk spin Hall effects and thus indicates the purely interfacial nature of the spin transfer torques. Furthermore, our results indicate the potential of two-dimensional transition-metal dichalcogenide for the use of interfacial spin-orbitronics applications.
36 MATERIALS SCIENCE↗